In this ongoing study, the binding of diol-epoxides to DNA is studied. We have approached this project by the modelling and simulation of carcinogenic polycyclic aromatic hydrocarbon-diol-epoxide binding to DNA. The two main questions that this work attempts to answer are: (1) Can the wide difference in carcinogenic activity of similar adducts be explained from a theoretical study? and (2) Can the cross-reactivity data between adducts and antibodies grown against different adducts be explained? The results of our work indicate that there is a strong correlation between carcinogenic activity and orientation of the hydrocarbon in the minor groove of DNA. This work also provides a possible explanation to observed cross reactivity data of antibodies grown against one adduct and DNA bound to different adducts, which is that the antibodies recognize the dis- tortion of the DNA backbone rather than the adduct itself and that structures that cause similar phosphate group movements have high cross-reactivities. This study also suggests that there is a strong DNA sequence dependence for carcinogenic activity of polycyclic aromatic hydrocarbon-diol-epoxides.